Fluorine in PDB 7xb4: Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332, PDB code: 7xb4 was solved by X.H.Hu, J.Li, J.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.92 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.152, 102.656, 103.355, 90, 90, 90
R / Rfree (%) 21.1 / 24

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 (pdb code 7xb4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332, PDB code: 7xb4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7xb4

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Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.4
occ:1.00
 F1 A:4WI401 0.0 53.4 1.0
C22 A:4WI401 1.4 48.9 1.0
F2 A:4WI401 2.2 49.6 1.0
F3 A:4WI401 2.2 47.3 1.0
C21 A:4WI401 2.4 47.3 1.0
N4 A:4WI401 2.8 46.5 1.0
O A:GLU166 2.8 35.0 1.0
CD2 A:LEU167 3.3 40.1 1.0
CE A:MET165 3.3 46.1 1.0
O4 A:4WI401 3.3 46.8 1.0
C A:GLU166 3.5 39.3 1.0
CA A:LEU167 3.7 38.4 1.0
N A:LEU167 3.9 38.8 1.0
CB A:MET165 4.0 32.6 1.0
CG A:LEU167 4.1 40.6 1.0
C14 A:4WI401 4.1 46.1 1.0
CG A:GLN192 4.3 42.6 1.0
NE2 A:GLN192 4.3 37.1 1.0
SD A:MET165 4.4 51.0 1.0
O3 A:4WI401 4.4 41.1 1.0
N A:GLU166 4.4 35.2 1.0
CB A:LEU167 4.4 39.5 1.0
C13 A:4WI401 4.5 45.8 1.0
CG A:MET165 4.5 40.9 1.0
CD A:GLN192 4.6 42.2 1.0
CA A:GLU166 4.6 38.3 1.0
C A:LEU167 4.8 42.1 1.0
CD A:PRO168 4.8 46.4 1.0
C A:MET165 4.9 33.5 1.0

Fluorine binding site 2 out of 6 in 7xb4

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Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:49.6
occ:1.00
 F2 A:4WI401 0.0 49.6 1.0
C22 A:4WI401 1.4 48.9 1.0
F1 A:4WI401 2.2 53.4 1.0
F3 A:4WI401 2.3 47.3 1.0
C21 A:4WI401 2.4 47.3 1.0
N4 A:4WI401 2.9 46.5 1.0
O A:GLU166 3.3 35.0 1.0
O4 A:4WI401 3.3 46.8 1.0
CD A:PRO168 3.4 46.4 1.0
CA A:LEU167 3.7 38.4 1.0
N A:PRO168 4.0 42.4 1.0
C A:LEU167 4.1 42.1 1.0
CD2 A:LEU167 4.2 40.1 1.0
C A:GLU166 4.2 39.3 1.0
C14 A:4WI401 4.3 46.1 1.0
O A:GLN192 4.3 42.2 1.0
N A:LEU167 4.4 38.8 1.0
C23 A:4WI401 4.5 42.9 1.0
O A:THR190 4.6 48.1 1.0
CG A:PRO168 4.6 48.2 1.0
CB A:LEU167 4.7 39.5 1.0
CG A:GLN192 4.7 42.6 1.0
C15 A:4WI401 4.9 50.1 1.0
CG A:LEU167 4.9 40.6 1.0
CA A:PRO168 4.9 46.9 1.0
O A:LEU167 5.0 44.7 1.0

Fluorine binding site 3 out of 6 in 7xb4

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Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:47.3
occ:1.00
 F3 A:4WI401 0.0 47.3 1.0
C22 A:4WI401 1.4 48.9 1.0
F1 A:4WI401 2.2 53.4 1.0
F2 A:4WI401 2.3 49.6 1.0
C21 A:4WI401 2.4 47.3 1.0
O4 A:4WI401 2.6 46.8 1.0
O A:THR190 3.0 48.1 1.0
CG A:GLN192 3.2 42.6 1.0
NE2 A:GLN192 3.2 37.1 1.0
N4 A:4WI401 3.6 46.5 1.0
CD A:GLN192 3.7 42.2 1.0
C A:THR190 4.2 47.1 1.0
O A:ARG188 4.2 35.1 1.0
N A:THR190 4.2 42.7 1.0
N A:GLN192 4.3 39.7 1.0
CD2 A:LEU167 4.4 40.1 1.0
O A:GLN192 4.5 42.2 1.0
CB A:GLN192 4.5 39.9 1.0
CE A:MET165 4.5 46.1 1.0
O A:GLU166 4.7 35.0 1.0
CA A:GLN189 4.8 36.9 1.0
C14 A:4WI401 4.8 46.1 1.0
CA A:GLN192 4.8 41.7 1.0
CA A:THR190 4.9 42.1 1.0
C A:GLN189 4.9 39.3 1.0
OE1 A:GLN192 4.9 33.3 1.0

Fluorine binding site 4 out of 6 in 7xb4

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Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:48.3
occ:1.00
 F1 B:4WI401 0.0 48.3 1.0
C22 B:4WI401 1.3 49.8 1.0
F2 B:4WI401 2.2 50.9 1.0
F3 B:4WI401 2.2 47.3 1.0
C21 B:4WI401 2.3 48.6 1.0
O4 B:4WI401 2.6 51.4 1.0
NE2 B:GLN192 3.2 36.6 1.0
O B:THR190 3.3 52.6 1.0
CG B:GLN192 3.4 36.2 1.0
CE B:MET165 3.5 36.0 1.0
N4 B:4WI401 3.5 45.3 1.0
CD B:GLN192 3.6 34.5 1.0
CB B:GLN192 3.9 37.3 1.0
O B:ARG188 4.1 44.3 1.0
CD2 B:LEU167 4.1 40.7 1.0
N B:GLN192 4.3 39.0 1.0
C B:THR190 4.5 52.5 1.0
CA B:GLN192 4.6 37.1 1.0
OE1 B:GLN192 4.6 29.4 1.0
N B:THR190 4.7 53.1 1.0
O B:GLU166 4.7 34.8 1.0
O B:GLN192 4.7 37.1 1.0
C14 B:4WI401 4.7 44.3 1.0
SD B:MET165 4.9 44.3 1.0
C B:GLN192 5.0 38.3 1.0

Fluorine binding site 5 out of 6 in 7xb4

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Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:50.9
occ:1.00
 F2 B:4WI401 0.0 50.9 1.0
C22 B:4WI401 1.4 49.8 1.0
F1 B:4WI401 2.2 48.3 1.0
F3 B:4WI401 2.3 47.3 1.0
C21 B:4WI401 2.4 48.6 1.0
O B:GLU166 2.7 34.8 1.0
N4 B:4WI401 2.7 45.3 1.0
CE B:MET165 3.1 36.0 1.0
CD2 B:LEU167 3.2 40.7 1.0
C B:GLU166 3.3 34.9 1.0
O4 B:4WI401 3.4 51.4 1.0
CA B:LEU167 3.6 36.8 1.0
N B:LEU167 3.7 36.6 1.0
CG B:LEU167 3.9 38.1 1.0
C14 B:4WI401 4.1 44.3 1.0
CB B:MET165 4.2 30.8 1.0
N B:GLU166 4.3 35.1 1.0
CB B:LEU167 4.3 35.6 1.0
CA B:GLU166 4.4 35.9 1.0
CG B:MET165 4.5 33.4 1.0
SD B:MET165 4.5 44.3 1.0
C13 B:4WI401 4.5 44.2 1.0
O3 B:4WI401 4.6 42.3 1.0
C B:LEU167 4.7 40.8 1.0
CD B:PRO168 4.8 41.9 1.0
NE2 B:GLN192 4.8 36.6 1.0
C B:MET165 4.9 31.9 1.0

Fluorine binding site 6 out of 6 in 7xb4

Go back to Fluorine Binding Sites List in 7xb4
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:47.3
occ:1.00
 F3 B:4WI401 0.0 47.3 1.0
C22 B:4WI401 1.4 49.8 1.0
F1 B:4WI401 2.2 48.3 1.0
F2 B:4WI401 2.3 50.9 1.0
C21 B:4WI401 2.5 48.6 1.0
N4 B:4WI401 3.1 45.3 1.0
O4 B:4WI401 3.3 51.4 1.0
O B:GLU166 3.6 34.8 1.0
CD B:PRO168 3.7 41.9 1.0
O B:GLN192 3.9 37.1 1.0
CA B:LEU167 4.0 36.8 1.0
CD2 B:LEU167 4.1 40.7 1.0
O B:THR190 4.2 52.6 1.0
N B:PRO168 4.3 39.0 1.0
N B:GLN192 4.4 39.0 1.0
C14 B:4WI401 4.5 44.3 1.0
C B:LEU167 4.5 40.8 1.0
C B:GLU166 4.5 34.9 1.0
N B:LEU167 4.7 36.6 1.0
C B:GLN192 4.7 38.3 1.0
CG B:PRO168 4.8 41.4 1.0
CB B:GLN192 4.8 37.3 1.0
C16 B:4WI401 4.8 46.8 1.0
CG B:GLN192 4.9 36.2 1.0
CB B:LEU167 4.9 35.6 1.0
CA B:GLN192 4.9 37.1 1.0
CG B:LEU167 5.0 38.1 1.0
CE B:MET165 5.0 36.0 1.0

Reference:

X.H.Hu, J.Li, J.Zhang. Crystal Structure of Sars-Cov-2 Main Protease D48N Mutant in Complex with PF07321332 To Be Published.
Page generated: Tue Apr 11 13:46:11 2023

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